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[4-(phosphonomethyl)phenyl]methylphosphonic acid

[4-(phosphonomethyl)phenyl]methylphosphonic acid

CAS: 4546-06-9

Formula: C8H12O6P2

SMILES: OP(O)(=O)CC1=CC=C(CP(O)(O)=O)C=C1

IUPAC: {[4-(phosphonomethyl)phenyl]methyl}phosphonic acid

InChI: InChI=1S/C8H12O6P2/c9-15(10,11)5-7-1-2-8(4-3-7)6-16(12,13)14/h1-4H,5-6H2,(H2,9,10,11)(H2,12,13,14)

Composition: C (36.11%), H (4.55%), O (36.07%), P (23.28%)

Molar Mass: 266.126

Atom Count: 28

Heavy Atom Count: 16

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 266.010912102
Formal Charge 0
FSP3 0.25
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 4
InChIKey ZURHBENZJDSCRG-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 57.77
Topological Polar Surface Area 115.06
Polarizability 22.64
Ring Count 1
Rotatable Bond Count 4

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